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CohesiveEnergyVsLatticeConstant_bcc_Fe__TE_509164219708_004

Title
A single sentence description.
Cohesive energy versus lattice constant curve for bcc Fe v004
Description This Test computes an energy vs. lattice constant curve for bcc Fe. The curve is computed for lattice constants ranging from 0.5*a_0 to 1.5*a_0, where a_0 represents the equilibrium lattice constant. The value for a_0 is obtained by querying the KIM database for the results of LatticeConstantCubicEnergy_bcc_Fe when paired against the Model being used.
Species
The supported atomic species.
Fe
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Developer Daniel S. Karls
Published on KIM 2022
How to Cite

This Test is archived in OpenKIM [1-4].

[1] Karls DS. Cohesive energy versus lattice constant curve for bcc Fe v004 [Internet]. OpenKIM; 2022. Available from: https://openkim.org/cite/TE_509164219708_004

[2] Karls DS. Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003. OpenKIM; 2019. doi:10.25950/64cb38c5

[3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_509164219708_004
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
CohesiveEnergyVsLatticeConstant_bcc_Fe__TE_509164219708_004
Citable Link https://openkim.org/cite/TE_509164219708_004
KIM Item TypeTest
DriverCohesiveEnergyVsLatticeConstant__TD_554653289799_003
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.
LAMMPS
Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
100.00% Python
Previous Version CohesiveEnergyVsLatticeConstant_bcc_Fe__TE_509164219708_003


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Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
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EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 view 10846
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Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

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Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
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Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
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Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
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MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002 view 17246
MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002 view 7171
MEAM_LAMMPS_KimShinLee_2009_FeMn__MO_058735400462_002 view 9220
MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 view 10454
MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_002 view 8743
MEAM_LAMMPS_LeeBaskesKim_2001_Fe__MO_196726067688_001 view 5153
MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002 view 7141
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 view 11927
MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 view 7141
MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 view 8842
MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002 view 9129
MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 view 6992
MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_001 view 9423
MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 view 7362
MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 view 12957
MEAM_LAMMPS_WuLeeSu_2017_NiCrFe__MO_912636107108_002 view 16540
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Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
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Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 view 2298
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004 view 3392
No Driver
Model Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003 view 1880
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Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 view 43186
Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 view 31495
Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 view 15239
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 view 6920
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 view 33276
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Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 view 1591





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